thiophanate_CONF192_water

Title:	thiophanate_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396476
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF192_water
S	2.790194	-1.524721	1.942651
S	-2.800195	-1.535649	-1.934245
O	2.452606	2.705336	-0.199711
O	-2.447031	2.702565	0.189763
O	1.080220	1.258679	-1.231918
O	-1.074004	1.257273	1.222614
N	1.332719	-1.254986	-0.267960
N	-1.331726	-1.258062	0.268329
N	2.503906	0.601632	0.446429
N	-2.505619	0.596115	-0.447351
C	0.689653	-2.501742	-0.108937
C	-0.686114	-2.503405	0.109786
C	1.379591	-3.701293	-0.211264
C	-1.373071	-3.704665	0.212421
C	0.692087	-4.898488	-0.103603
C	-0.682530	-4.900133	0.104955
C	2.156799	-0.719707	0.638140
C	-2.160451	-0.726238	-0.635604
C	1.933305	1.514934	-0.407338
C	-1.929416	1.512025	0.399877
C	1.962062	3.802079	-0.998637
C	-1.952175	3.800999	0.983831
C	2.763357	5.023252	-0.633231
C	-2.751725	5.022639	0.616363
H	2.446602	-3.691765	-0.384691
H	-2.440054	-3.697932	0.386020
H	0.940513	-0.624087	-0.963048
H	-0.937577	-0.624127	0.959595
H	1.229479	-5.833495	-0.186667
H	-1.217631	-5.836439	0.188213
H	3.174840	0.955352	1.116226
H	-3.179188	0.948158	-1.115399
H	0.901240	3.949659	-0.787749
H	2.075879	3.561745	-2.056457
H	-0.891587	3.945623	0.769709
H	-2.063742	3.564283	2.042698
H	2.399573	5.867642	-1.217893
H	2.657428	5.278008	0.421115
H	3.821639	4.893318	-0.859108
H	-2.385285	5.868047	1.197865
H	-2.646977	5.273946	-0.438923
H	-3.809867	4.895425	0.844357

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.658610
S2	C18	1.658580
O3	C19	1.315234
O3	C21	1.442831
O4	C20	1.315089
O4	C22	1.442908
O5	C19	1.213817
O6	C20	1.213888
N7	C11	1.411815
N7	H27	1.017353
N7	C17	1.336656
N8	H28	1.017387
N8	C18	1.336681
N8	C12	1.411676
N9	C17	1.379555
N9	H31	1.011879
N9	C19	1.374272
N10	H32	1.011888
N10	C18	1.379564
N10	C20	1.374298
C11	C13	1.387591
C11	C12	1.393046
C12	C14	1.387613
C13	C15	1.384749
C13	H25	1.081055
C14	H26	1.081034
C14	C16	1.384753
C15	H29	1.081632
C15	C16	1.390349
C16	H30	1.081635
C21	H33	1.091603
C21	H34	1.090733
C21	C23	1.505609
C22	H36	1.090725
C22	H35	1.091609
C22	C24	1.505562
C23	H38	1.089847
C23	H37	1.089570
C23	H39	1.089892
C24	H42	1.089876
C24	H41	1.089842
C24	H40	1.089558

Solvation input


CPCM Dielectric	-0.04515844Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.85743770	Eh
Nuclear Repulsion	2476.45250698	Eh
Electronic Energy	-4337.30994468	Eh
One Electron Energy	-7477.36483313	Eh
Two Electron Energy	3140.05488845	Eh
Potential Energy	-3715.95261491	Eh
Kinetic Energy	1855.09517721	Eh
Virial Ratio	2.00310618
Dispersion correction	-0.022809899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05143	-0.04284	0.00859
y	26.96423	-23.27324	3.69099
z	-0.05526	0.04500	-0.01026
μ [Debye]			9.38181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.8574377	Eh
Final Single Point Energy	-1860.8802476
CPCM Dielectric	-0.04515844	Eh
Nuclear Repulsion	2476.45250698	Eh
Dispersion correction	-0.022809899	Eh

Report data

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